REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA AADTQGRFLS NTELQAVDGR FKRAVASMEA ARALTNNAQS DATA SEQUENCE LIDGAAQAVY QKFPYTTTMQ GSQYASTPEG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE AGGTGPMDEY LIAGLSEINS TFDLSPSWYI EALKYIKANH XXGLTGQAAV DATA SEQUENCE XXXXXXXXXX EANAYIDYAI NALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 K N 3.795 124.144 120.400 -0.084 0.000 2.361 2 K HA 0.209 4.528 4.320 -0.001 0.000 0.283 2 K C -0.534 176.025 176.600 -0.068 0.000 1.078 2 K CA 0.713 56.960 56.287 -0.065 0.000 1.041 2 K CB 0.238 32.706 32.500 -0.053 0.000 0.932 2 K HN 0.666 nan 8.250 nan 0.000 0.462 3 T N 1.139 115.659 114.554 -0.057 0.000 2.901 3 T HA 0.390 4.739 4.350 -0.001 0.000 0.293 3 T C -2.263 172.408 174.700 -0.048 0.000 1.084 3 T CA -1.959 60.110 62.100 -0.051 0.000 1.008 3 T CB 1.756 70.594 68.868 -0.049 0.000 1.170 3 T HN 0.184 nan 8.240 nan 0.000 0.509 4 P HA 0.121 nan 4.420 nan 0.000 0.222 4 P C 1.333 178.585 177.300 -0.081 0.000 1.147 4 P CA 0.718 63.781 63.100 -0.062 0.000 0.790 4 P CB -0.026 31.630 31.700 -0.074 0.000 0.780 5 I N -1.041 119.480 120.570 -0.082 0.000 2.339 5 I HA -0.134 4.035 4.170 -0.001 0.000 0.245 5 I C 2.275 178.358 176.117 -0.057 0.000 1.096 5 I CA 1.850 63.100 61.300 -0.083 0.000 1.408 5 I CB -1.265 36.691 38.000 -0.074 0.000 1.092 5 I HN 0.051 nan 8.210 nan 0.000 0.423 6 T N -1.798 112.727 114.554 -0.048 0.000 2.962 6 T HA -0.091 4.258 4.350 -0.001 0.000 0.270 6 T C 1.662 176.337 174.700 -0.041 0.000 1.088 6 T CA 0.844 62.918 62.100 -0.042 0.000 1.127 6 T CB -0.214 68.628 68.868 -0.042 0.000 0.883 6 T HN 0.208 nan 8.240 nan 0.000 0.493 7 E N 1.593 121.767 120.200 -0.043 0.000 2.072 7 E HA 0.022 4.372 4.350 -0.001 0.000 0.191 7 E C 2.625 179.202 176.600 -0.037 0.000 0.985 7 E CA 1.299 57.676 56.400 -0.038 0.000 0.801 7 E CB -0.610 29.068 29.700 -0.036 0.000 0.750 7 E HN 0.705 nan 8.360 nan 0.000 0.452 8 A N 1.244 124.037 122.820 -0.044 0.000 1.873 8 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 8 A C 2.326 179.888 177.584 -0.035 0.000 1.186 8 A CA 1.029 53.041 52.037 -0.042 0.000 0.616 8 A CB -0.639 18.328 19.000 -0.054 0.000 0.823 8 A HN 0.153 nan 8.150 nan 0.000 0.442 9 I N -0.178 120.369 120.570 -0.038 0.000 2.179 9 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 9 I C 2.954 179.048 176.117 -0.037 0.000 1.088 9 I CA 1.133 62.411 61.300 -0.037 0.000 1.357 9 I CB -0.334 37.643 38.000 -0.037 0.000 1.051 9 I HN 0.358 nan 8.210 nan 0.000 0.409 10 A N 0.634 123.433 122.820 -0.035 0.000 1.972 10 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 10 A C 2.520 180.087 177.584 -0.029 0.000 1.169 10 A CA 1.748 53.766 52.037 -0.033 0.000 0.635 10 A CB -0.706 18.276 19.000 -0.030 0.000 0.810 10 A HN 0.442 nan 8.150 nan 0.000 0.446 11 A N -0.013 122.791 122.820 -0.027 0.000 1.855 11 A HA 0.182 4.502 4.320 -0.001 0.000 0.215 11 A C 2.536 180.108 177.584 -0.021 0.000 1.191 11 A CA 2.057 54.081 52.037 -0.021 0.000 0.613 11 A CB -1.119 17.870 19.000 -0.019 0.000 0.829 11 A HN 1.041 nan 8.150 nan 0.000 0.442 12 A N -0.202 122.604 122.820 -0.023 0.000 1.883 12 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 12 A C 1.895 179.456 177.584 -0.038 0.000 1.186 12 A CA 2.254 54.278 52.037 -0.023 0.000 0.624 12 A CB -0.727 18.259 19.000 -0.022 0.000 0.822 12 A HN 0.499 nan 8.150 nan 0.000 0.444 13 D N -0.956 119.415 120.400 -0.048 0.000 2.117 13 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 13 D C 1.937 178.212 176.300 -0.042 0.000 0.987 13 D CA 1.812 55.778 54.000 -0.057 0.000 0.829 13 D CB -0.294 40.473 40.800 -0.055 0.000 0.961 13 D HN 0.350 nan 8.370 nan 0.000 0.460 14 T N 0.234 114.769 114.554 -0.031 0.000 2.833 14 T HA -0.168 4.182 4.350 -0.001 0.000 0.269 14 T C 1.485 176.173 174.700 -0.020 0.000 1.054 14 T CA 1.358 63.444 62.100 -0.024 0.000 1.135 14 T CB -0.161 68.695 68.868 -0.019 0.000 0.869 14 T HN 0.487 nan 8.240 nan 0.000 0.466 15 Q N 0.632 120.420 119.800 -0.019 0.000 2.320 15 Q HA 0.355 4.694 4.340 -0.001 0.000 0.201 15 Q C 1.310 177.302 176.000 -0.014 0.000 0.910 15 Q CA 0.320 56.116 55.803 -0.012 0.000 0.946 15 Q CB 0.005 28.741 28.738 -0.004 0.000 1.062 15 Q HN 0.392 nan 8.270 nan 0.000 0.503 16 G N 1.808 110.590 108.800 -0.030 0.000 2.249 16 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.273 16 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.273 16 G C -0.269 174.604 174.900 -0.045 0.000 1.036 16 G CA 0.337 45.411 45.100 -0.043 0.000 0.824 16 G HN 0.351 nan 8.290 nan 0.000 0.504 17 R N -1.328 119.148 120.500 -0.039 0.000 2.664 17 R HA 0.607 4.946 4.340 -0.001 0.000 0.286 17 R C 0.258 176.542 176.300 -0.026 0.000 0.967 17 R CA -0.962 55.147 56.100 0.014 0.000 0.933 17 R CB 0.835 31.159 30.300 0.039 0.000 1.146 17 R HN 0.076 nan 8.270 nan 0.000 0.468 18 F N 1.748 121.694 119.950 -0.006 0.000 2.586 18 F HA -0.012 4.515 4.527 -0.000 0.000 0.344 18 F C 0.978 176.773 175.800 -0.008 0.000 1.188 18 F CA 0.124 58.120 58.000 -0.006 0.000 1.359 18 F CB 0.226 39.224 39.000 -0.005 0.000 1.129 18 F HN 0.200 nan 8.300 nan 0.000 0.609 19 L N 2.280 123.599 121.223 0.160 0.000 2.525 19 L HA 0.096 4.435 4.340 -0.001 0.000 0.278 19 L C 0.527 177.453 176.870 0.093 0.000 1.218 19 L CA 0.075 54.970 54.840 0.091 0.000 0.878 19 L CB -0.064 42.032 42.059 0.061 0.000 1.127 19 L HN 0.774 nan 8.230 nan 0.000 0.492 20 S N 0.954 116.685 115.700 0.052 0.000 2.806 20 S HA 0.253 4.722 4.470 -0.001 0.000 0.315 20 S C 0.652 175.263 174.600 0.018 0.000 1.127 20 S CA -0.821 57.401 58.200 0.037 0.000 0.918 20 S CB 1.334 64.553 63.200 0.031 0.000 1.240 20 S HN 0.664 nan 8.310 nan 0.000 0.552 21 N N 0.116 118.824 118.700 0.012 0.000 2.223 21 N HA -0.136 4.603 4.740 -0.001 0.000 0.185 21 N C 1.338 176.847 175.510 -0.001 0.000 1.016 21 N CA 1.579 54.632 53.050 0.005 0.000 0.863 21 N CB -0.382 38.108 38.487 0.004 0.000 0.983 21 N HN 0.684 nan 8.380 nan 0.000 0.429 22 T N 0.915 115.469 114.554 -0.001 0.000 2.720 22 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 22 T C 1.326 176.017 174.700 -0.015 0.000 1.037 22 T CA 1.462 63.558 62.100 -0.007 0.000 1.144 22 T CB -0.093 68.773 68.868 -0.004 0.000 0.864 22 T HN 0.356 nan 8.240 nan 0.000 0.444 23 E N 0.766 120.958 120.200 -0.014 0.000 2.107 23 E HA 0.097 4.447 4.350 -0.001 0.000 0.191 23 E C 2.169 178.744 176.600 -0.041 0.000 0.982 23 E CA 0.559 56.943 56.400 -0.027 0.000 0.809 23 E CB -0.304 29.384 29.700 -0.019 0.000 0.756 23 E HN 0.409 nan 8.360 nan 0.000 0.459 24 L N 0.568 121.775 121.223 -0.028 0.000 2.201 24 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 24 L C 2.272 179.112 176.870 -0.050 0.000 1.105 24 L CA 1.059 55.877 54.840 -0.037 0.000 0.775 24 L CB -0.411 41.644 42.059 -0.008 0.000 0.913 24 L HN 0.187 nan 8.230 nan 0.000 0.440 25 Q N 0.029 119.808 119.800 -0.035 0.000 2.124 25 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 25 Q C 2.484 178.451 176.000 -0.054 0.000 0.977 25 Q CA 1.589 57.372 55.803 -0.033 0.000 0.850 25 Q CB -0.210 28.516 28.738 -0.019 0.000 0.901 25 Q HN 0.561 nan 8.270 nan 0.000 0.429 26 A N 0.273 123.054 122.820 -0.065 0.000 1.898 26 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 26 A C 2.313 179.813 177.584 -0.139 0.000 1.181 26 A CA 1.295 53.284 52.037 -0.080 0.000 0.620 26 A CB -0.626 18.333 19.000 -0.068 0.000 0.819 26 A HN 0.210 nan 8.150 nan 0.000 0.442 27 V N 0.502 120.297 119.914 -0.198 0.000 2.343 27 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 27 V C 2.307 178.106 176.094 -0.491 0.000 1.051 27 V CA 2.416 64.476 62.300 -0.400 0.000 1.036 27 V CB -0.894 30.661 31.823 -0.447 0.000 0.654 27 V HN 0.686 nan 8.190 nan 0.000 0.451 28 D N 0.629 120.888 120.400 -0.235 0.000 2.123 28 D HA -0.127 4.512 4.640 -0.001 0.000 0.196 28 D C 2.205 178.490 176.300 -0.025 0.000 0.992 28 D CA 1.557 55.518 54.000 -0.065 0.000 0.833 28 D CB -0.436 40.374 40.800 0.017 0.000 0.954 28 D HN 0.351 nan 8.370 nan 0.000 0.455 29 G N 0.412 109.180 108.800 -0.054 0.000 2.440 29 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.218 29 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.218 29 G C 1.749 176.641 174.900 -0.013 0.000 1.154 29 G CA 0.715 45.802 45.100 -0.021 0.000 0.767 29 G HN 0.169 nan 8.290 nan 0.000 0.552 30 R N -0.067 120.388 120.500 -0.075 0.000 2.073 30 R HA -0.070 4.270 4.340 -0.001 0.000 0.234 30 R C 2.279 178.629 176.300 0.084 0.000 1.134 30 R CA 1.261 57.332 56.100 -0.048 0.000 0.952 30 R CB -0.755 29.459 30.300 -0.143 0.000 0.850 30 R HN 0.328 nan 8.270 nan 0.000 0.433 31 F N 1.262 121.216 119.950 0.007 0.000 2.171 31 F HA -0.061 4.465 4.527 -0.002 0.000 0.300 31 F C 2.352 178.156 175.800 0.007 0.000 1.090 31 F CA 1.155 59.158 58.000 0.006 0.000 1.293 31 F CB -0.475 38.528 39.000 0.004 0.000 1.013 31 F HN 0.046 nan 8.300 nan 0.000 0.486 32 K N -0.479 120.039 120.400 0.196 0.000 2.103 32 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 32 K C 2.162 178.810 176.600 0.081 0.000 1.052 32 K CA 0.794 57.147 56.287 0.110 0.000 0.945 32 K CB -0.121 32.426 32.500 0.078 0.000 0.722 32 K HN -0.093 nan 8.250 nan 0.000 0.443 33 R N 1.196 121.742 120.500 0.077 0.000 2.189 33 R HA 0.034 4.373 4.340 -0.001 0.000 0.218 33 R C 1.732 178.075 176.300 0.070 0.000 1.074 33 R CA 1.131 57.267 56.100 0.060 0.000 0.991 33 R CB -0.470 29.860 30.300 0.050 0.000 0.883 33 R HN 0.187 nan 8.270 nan 0.000 0.457 34 A N -0.305 122.571 122.820 0.093 0.000 2.070 34 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 34 A C 2.118 179.737 177.584 0.058 0.000 1.159 34 A CA 1.511 53.600 52.037 0.086 0.000 0.656 34 A CB -0.506 18.562 19.000 0.114 0.000 0.800 34 A HN 0.166 nan 8.150 nan 0.000 0.453 35 V N -0.172 119.772 119.914 0.050 0.000 2.233 35 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 35 V C 3.077 179.188 176.094 0.029 0.000 1.050 35 V CA 2.117 64.436 62.300 0.032 0.000 1.010 35 V CB -1.307 30.531 31.823 0.026 0.000 0.637 35 V HN 0.614 nan 8.190 nan 0.000 0.444 36 A N -0.388 122.451 122.820 0.031 0.000 1.933 36 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 36 A C 2.459 180.063 177.584 0.032 0.000 1.175 36 A CA 2.333 54.385 52.037 0.026 0.000 0.628 36 A CB -0.699 18.316 19.000 0.024 0.000 0.814 36 A HN 0.534 nan 8.150 nan 0.000 0.444 37 S N -0.566 115.164 115.700 0.051 0.000 2.368 37 S HA -0.113 4.356 4.470 -0.001 0.000 0.224 37 S C 1.980 176.607 174.600 0.046 0.000 1.029 37 S CA 1.575 59.815 58.200 0.066 0.000 0.988 37 S CB -0.279 62.972 63.200 0.085 0.000 0.838 37 S HN 0.452 nan 8.310 nan 0.000 0.462 38 M N 1.424 121.047 119.600 0.038 0.000 2.200 38 M HA 0.012 4.491 4.480 -0.001 0.000 0.265 38 M C 2.180 178.492 176.300 0.020 0.000 1.066 38 M CA 1.104 56.422 55.300 0.029 0.000 1.127 38 M CB -1.287 31.328 32.600 0.026 0.000 1.379 38 M HN 0.432 nan 8.290 nan 0.000 0.420 39 E N 0.258 120.467 120.200 0.016 0.000 2.070 39 E HA -0.207 4.143 4.350 -0.001 0.000 0.197 39 E C 1.917 178.517 176.600 -0.001 0.000 1.004 39 E CA 1.710 58.114 56.400 0.007 0.000 0.805 39 E CB 0.082 29.784 29.700 0.004 0.000 0.744 39 E HN 0.413 nan 8.360 nan 0.000 0.451 40 A N 1.313 124.130 122.820 -0.006 0.000 1.877 40 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 40 A C 2.467 180.047 177.584 -0.007 0.000 1.186 40 A CA 2.054 54.074 52.037 -0.028 0.000 0.620 40 A CB -0.976 18.006 19.000 -0.029 0.000 0.822 40 A HN 0.450 nan 8.150 nan 0.000 0.443 41 A N -0.153 122.676 122.820 0.015 0.000 1.892 41 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 41 A C 2.275 179.873 177.584 0.024 0.000 1.188 41 A CA 1.828 53.879 52.037 0.023 0.000 0.631 41 A CB -0.546 18.474 19.000 0.034 0.000 0.822 41 A HN 0.566 nan 8.150 nan 0.000 0.447 42 R N -0.807 119.705 120.500 0.021 0.000 2.081 42 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 42 R C 2.544 178.856 176.300 0.020 0.000 1.131 42 R CA 1.166 57.279 56.100 0.022 0.000 0.960 42 R CB -0.485 29.826 30.300 0.018 0.000 0.856 42 R HN 0.535 nan 8.270 nan 0.000 0.436 43 A N 1.403 124.230 122.820 0.013 0.000 1.877 43 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 43 A C 2.209 179.808 177.584 0.026 0.000 1.186 43 A CA 1.192 53.238 52.037 0.015 0.000 0.620 43 A CB -0.620 18.382 19.000 0.003 0.000 0.822 43 A HN 0.168 nan 8.150 nan 0.000 0.443 44 L N -0.749 120.488 121.223 0.022 0.000 2.042 44 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 44 L C 2.823 179.717 176.870 0.040 0.000 1.076 44 L CA 1.804 56.668 54.840 0.040 0.000 0.749 44 L CB -1.013 41.069 42.059 0.039 0.000 0.893 44 L HN 0.361 nan 8.230 nan 0.000 0.432 45 T N -0.434 114.139 114.554 0.031 0.000 2.674 45 T HA -0.147 4.202 4.350 -0.001 0.000 0.265 45 T C 1.723 176.443 174.700 0.033 0.000 1.039 45 T CA 1.530 63.649 62.100 0.030 0.000 1.150 45 T CB -0.276 68.612 68.868 0.033 0.000 0.864 45 T HN 0.304 nan 8.240 nan 0.000 0.427 46 N N 1.918 120.637 118.700 0.031 0.000 2.149 46 N HA -0.055 4.684 4.740 -0.001 0.000 0.188 46 N C 1.132 176.662 175.510 0.034 0.000 1.019 46 N CA 0.899 53.967 53.050 0.030 0.000 0.857 46 N CB -0.364 38.138 38.487 0.026 0.000 0.997 46 N HN 0.418 nan 8.380 nan 0.000 0.426 47 N N 0.470 119.195 118.700 0.041 0.000 2.320 47 N HA 0.197 4.936 4.740 -0.001 0.000 0.237 47 N C 0.914 176.458 175.510 0.056 0.000 1.129 47 N CA -0.037 53.042 53.050 0.048 0.000 0.854 47 N CB 0.588 39.108 38.487 0.056 0.000 1.083 47 N HN 0.152 nan 8.380 nan 0.000 0.504 48 A N 0.858 123.707 122.820 0.048 0.000 1.877 48 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 48 A C 2.274 179.887 177.584 0.049 0.000 1.186 48 A CA 1.336 53.404 52.037 0.051 0.000 0.620 48 A CB -0.345 18.679 19.000 0.040 0.000 0.822 48 A HN 0.203 nan 8.150 nan 0.000 0.443 49 Q N 0.741 120.564 119.800 0.039 0.000 2.061 49 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 49 Q C 2.309 178.329 176.000 0.034 0.000 0.984 49 Q CA 2.802 58.624 55.803 0.031 0.000 0.846 49 Q CB -0.443 28.309 28.738 0.024 0.000 0.902 49 Q HN 0.766 nan 8.270 nan 0.000 0.421 50 S N -0.696 115.031 115.700 0.045 0.000 2.383 50 S HA -0.119 4.351 4.470 -0.001 0.000 0.227 50 S C 1.969 176.623 174.600 0.089 0.000 1.026 50 S CA 1.116 59.349 58.200 0.056 0.000 0.981 50 S CB -0.547 62.689 63.200 0.060 0.000 0.818 50 S HN 0.432 nan 8.310 nan 0.000 0.472 51 L N 0.572 121.860 121.223 0.109 0.000 2.056 51 L HA 0.017 4.356 4.340 -0.001 0.000 0.207 51 L C 2.620 179.558 176.870 0.114 0.000 1.078 51 L CA 1.267 56.209 54.840 0.169 0.000 0.749 51 L CB -0.517 41.632 42.059 0.150 0.000 0.901 51 L HN 0.309 nan 8.230 nan 0.000 0.433 52 I N -0.292 120.312 120.570 0.057 0.000 2.179 52 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 52 I C 2.083 178.164 176.117 -0.060 0.000 1.088 52 I CA 1.236 62.541 61.300 0.009 0.000 1.357 52 I CB -0.339 37.670 38.000 0.015 0.000 1.051 52 I HN 0.251 nan 8.210 nan 0.000 0.409 53 D N 0.852 121.227 120.400 -0.041 0.000 2.117 53 D HA -0.125 4.514 4.640 -0.001 0.000 0.198 53 D C 2.210 178.412 176.300 -0.162 0.000 0.982 53 D CA 1.569 55.526 54.000 -0.073 0.000 0.828 53 D CB -0.650 40.132 40.800 -0.030 0.000 0.967 53 D HN 0.376 nan 8.370 nan 0.000 0.464 54 G N 0.734 109.433 108.800 -0.169 0.000 2.418 54 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 54 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 54 G C 1.700 175.987 174.900 -1.022 0.000 1.158 54 G CA 1.265 46.106 45.100 -0.432 0.000 0.771 54 G HN 0.400 nan 8.290 nan 0.000 0.545 55 A N 1.144 123.534 122.820 -0.716 0.000 1.898 55 A HA 0.313 4.632 4.320 -0.001 0.000 0.216 55 A C 2.828 180.110 177.584 -0.503 0.000 1.181 55 A CA 2.143 53.814 52.037 -0.610 0.000 0.620 55 A CB -0.791 18.130 19.000 -0.131 0.000 0.819 55 A HN 0.774 nan 8.150 nan 0.000 0.442 56 A N -0.657 121.902 122.820 -0.435 0.000 1.908 56 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 56 A C 2.105 179.184 177.584 -0.843 0.000 1.181 56 A CA 1.708 53.379 52.037 -0.610 0.000 0.627 56 A CB -0.532 18.220 19.000 -0.413 0.000 0.818 56 A HN 0.543 nan 8.150 nan 0.000 0.445 57 Q N -0.393 119.110 119.800 -0.495 0.000 2.135 57 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 57 Q C 2.398 178.199 176.000 -0.332 0.000 0.981 57 Q CA 1.582 57.201 55.803 -0.307 0.000 0.856 57 Q CB -0.795 27.850 28.738 -0.154 0.000 0.902 57 Q HN 0.677 nan 8.270 nan 0.000 0.425 58 A N 0.835 123.389 122.820 -0.444 0.000 1.902 58 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 58 A C 2.501 179.935 177.584 -0.251 0.000 1.181 58 A CA 1.606 53.461 52.037 -0.303 0.000 0.623 58 A CB -0.736 18.084 19.000 -0.300 0.000 0.818 58 A HN 0.204 nan 8.150 nan 0.000 0.443 59 V N -1.002 118.704 119.914 -0.345 0.000 2.255 59 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 59 V C 2.444 178.436 176.094 -0.170 0.000 1.051 59 V CA 2.196 64.341 62.300 -0.258 0.000 1.018 59 V CB -1.304 30.287 31.823 -0.387 0.000 0.641 59 V HN 0.647 nan 8.190 nan 0.000 0.445 60 Y N 0.785 120.978 120.300 -0.178 0.000 2.224 60 Y HA -0.200 4.349 4.550 -0.001 0.000 0.289 60 Y C 2.675 178.484 175.900 -0.152 0.000 1.146 60 Y CA 1.104 59.091 58.100 -0.189 0.000 1.182 60 Y CB -1.161 37.188 38.460 -0.186 0.000 0.983 60 Y HN 0.333 nan 8.280 nan 0.000 0.524 61 Q N -0.152 119.634 119.800 -0.024 0.000 2.124 61 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 61 Q C 2.302 178.227 176.000 -0.125 0.000 0.977 61 Q CA 1.108 56.874 55.803 -0.061 0.000 0.850 61 Q CB -0.095 28.602 28.738 -0.069 0.000 0.901 61 Q HN 0.232 nan 8.270 nan 0.000 0.429 62 K N 0.054 120.320 120.400 -0.223 0.000 2.103 62 K HA -0.046 4.273 4.320 -0.001 0.000 0.204 62 K C -0.092 176.165 176.600 -0.571 0.000 1.052 62 K CA 0.833 56.845 56.287 -0.458 0.000 0.945 62 K CB 0.320 32.405 32.500 -0.692 0.000 0.722 62 K HN 0.108 nan 8.250 nan 0.000 0.443 63 F N 0.592 120.529 119.950 -0.021 0.000 2.471 63 F HA 0.297 4.824 4.527 -0.001 0.000 0.318 63 F C -1.888 173.793 175.800 -0.198 0.000 1.308 63 F CA -2.442 55.527 58.000 -0.052 0.000 1.162 63 F CB 1.284 40.204 39.000 -0.133 0.000 1.383 63 F HN -0.075 nan 8.300 nan 0.000 0.552 64 P HA -0.245 nan 4.420 nan 0.000 0.218 64 P C 1.719 178.985 177.300 -0.056 0.000 1.148 64 P CA 1.522 64.616 63.100 -0.009 0.000 0.822 64 P CB -0.240 31.475 31.700 0.025 0.000 0.784 65 Y N -0.036 120.263 120.300 -0.002 0.000 2.298 65 Y HA -0.218 4.331 4.550 -0.001 0.000 0.287 65 Y C 1.951 177.743 175.900 -0.180 0.000 1.164 65 Y CA 1.679 59.730 58.100 -0.082 0.000 1.229 65 Y CB -2.524 35.892 38.460 -0.073 0.000 0.977 65 Y HN -0.005 nan 8.280 nan 0.000 0.538 66 T N -2.560 111.500 114.554 -0.822 0.000 3.007 66 T HA -0.145 4.204 4.350 -0.001 0.000 0.270 66 T C 1.489 175.954 174.700 -0.391 0.000 1.107 66 T CA 1.286 62.995 62.100 -0.653 0.000 1.118 66 T CB -1.007 67.384 68.868 -0.794 0.000 0.889 66 T HN 0.660 nan 8.240 nan 0.000 0.506 67 T N -1.143 113.207 114.554 -0.341 0.000 3.086 67 T HA 0.153 4.502 4.350 -0.001 0.000 0.250 67 T C 1.724 176.302 174.700 -0.205 0.000 1.074 67 T CA 0.668 62.565 62.100 -0.337 0.000 0.988 67 T CB -0.106 68.551 68.868 -0.350 0.000 0.988 67 T HN 0.593 nan 8.240 nan 0.000 0.530 68 T N -1.656 112.804 114.554 -0.156 0.000 3.010 68 T HA 0.406 4.755 4.350 -0.001 0.000 0.252 68 T C 0.579 175.232 174.700 -0.079 0.000 0.963 68 T CA -0.495 61.548 62.100 -0.095 0.000 0.952 68 T CB -0.336 68.493 68.868 -0.065 0.000 1.182 68 T HN 0.322 nan 8.240 nan 0.000 0.495 69 M N 3.123 122.643 119.600 -0.134 0.000 2.239 69 M HA 0.214 4.693 4.480 -0.001 0.000 0.348 69 M C -0.481 175.814 176.300 -0.008 0.000 1.239 69 M CA -0.293 54.908 55.300 -0.165 0.000 1.114 69 M CB 0.672 33.002 32.600 -0.450 0.000 1.641 69 M HN 0.129 nan 8.290 nan 0.000 0.453 70 Q N 3.599 123.437 119.800 0.063 0.000 2.313 70 Q HA 0.540 4.879 4.340 -0.001 0.000 0.266 70 Q C -0.106 176.079 176.000 0.309 0.000 0.989 70 Q CA 0.281 56.171 55.803 0.144 0.000 0.890 70 Q CB 1.113 29.904 28.738 0.089 0.000 1.200 70 Q HN 0.962 nan 8.270 nan 0.000 0.396 71 G N 0.278 109.254 108.800 0.292 0.000 2.318 71 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.302 71 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.302 71 G C 0.282 175.249 174.900 0.113 0.000 1.633 71 G CA -0.146 45.088 45.100 0.222 0.000 0.965 71 G HN 0.460 nan 8.290 nan 0.000 0.698 72 S N 0.073 115.796 115.700 0.038 0.000 2.474 72 S HA -0.147 4.323 4.470 -0.001 0.000 0.235 72 S C 1.903 176.488 174.600 -0.025 0.000 0.997 72 S CA 1.714 59.926 58.200 0.020 0.000 0.949 72 S CB -0.043 63.179 63.200 0.037 0.000 0.766 72 S HN 1.018 nan 8.310 nan 0.000 0.517 73 Q N -0.157 119.553 119.800 -0.150 0.000 2.472 73 Q HA 0.065 4.404 4.340 -0.001 0.000 0.208 73 Q C -0.393 175.480 176.000 -0.212 0.000 0.958 73 Q CA 0.328 56.027 55.803 -0.174 0.000 0.932 73 Q CB -0.492 28.100 28.738 -0.245 0.000 1.007 73 Q HN 0.648 nan 8.270 nan 0.000 0.508 74 Y N 0.222 120.572 120.300 0.083 0.000 2.519 74 Y HA 0.564 5.113 4.550 -0.001 0.000 0.324 74 Y C 0.753 176.578 175.900 -0.125 0.000 1.214 74 Y CA -1.155 56.908 58.100 -0.061 0.000 1.260 74 Y CB 0.958 39.399 38.460 -0.032 0.000 1.311 74 Y HN 0.003 nan 8.280 nan 0.000 0.505 75 A N -0.030 122.759 122.820 -0.053 0.000 3.012 75 A HA 0.273 4.592 4.320 -0.001 0.000 0.295 75 A C 0.622 178.079 177.584 -0.212 0.000 1.338 75 A CA 0.159 52.098 52.037 -0.164 0.000 0.981 75 A CB -1.225 17.616 19.000 -0.265 0.000 1.091 75 A HN 0.644 nan 8.150 nan 0.000 0.602 76 S N -0.890 114.755 115.700 -0.092 0.000 2.577 76 S HA 0.182 4.652 4.470 -0.001 0.000 0.219 76 S C 0.691 175.251 174.600 -0.067 0.000 0.962 76 S CA 0.414 58.558 58.200 -0.093 0.000 0.921 76 S CB -0.491 62.689 63.200 -0.033 0.000 0.789 76 S HN 0.697 nan 8.310 nan 0.000 0.497 77 T N -2.393 112.126 114.554 -0.059 0.000 2.887 77 T HA 0.586 4.936 4.350 -0.001 0.000 0.292 77 T C -2.737 171.928 174.700 -0.057 0.000 1.087 77 T CA -1.810 60.263 62.100 -0.044 0.000 1.009 77 T CB 1.309 70.166 68.868 -0.018 0.000 1.203 77 T HN -0.260 nan 8.240 nan 0.000 0.518 78 P HA -0.019 nan 4.420 nan 0.000 0.217 78 P C 1.117 178.397 177.300 -0.033 0.000 1.150 78 P CA 1.040 64.115 63.100 -0.042 0.000 0.832 78 P CB 0.087 31.768 31.700 -0.031 0.000 0.787 79 E N -0.562 119.623 120.200 -0.024 0.000 2.077 79 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 79 E C 2.303 178.890 176.600 -0.022 0.000 0.989 79 E CA 1.617 58.006 56.400 -0.019 0.000 0.800 79 E CB -1.395 28.299 29.700 -0.010 0.000 0.746 79 E HN 0.216 nan 8.360 nan 0.000 0.452 80 G N 0.841 109.626 108.800 -0.025 0.000 2.422 80 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.218 80 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.218 80 G C 1.373 176.255 174.900 -0.031 0.000 1.146 80 G CA 0.794 45.879 45.100 -0.025 0.000 0.769 80 G HN 0.156 nan 8.290 nan 0.000 0.547 81 K N 0.503 120.873 120.400 -0.050 0.000 2.057 81 K HA 0.022 4.341 4.320 -0.001 0.000 0.207 81 K C 2.907 179.508 176.600 0.001 0.000 1.049 81 K CA 1.063 57.334 56.287 -0.027 0.000 0.931 81 K CB -0.205 32.254 32.500 -0.067 0.000 0.714 81 K HN 0.269 nan 8.250 nan 0.000 0.440 82 A N 1.604 124.412 122.820 -0.020 0.000 1.969 82 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 82 A C 1.817 179.376 177.584 -0.042 0.000 1.169 82 A CA 1.280 53.301 52.037 -0.027 0.000 0.635 82 A CB -0.157 18.826 19.000 -0.028 0.000 0.810 82 A HN 0.078 nan 8.150 nan 0.000 0.445 83 K N -0.561 119.817 120.400 -0.036 0.000 2.097 83 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 83 K C 2.124 178.705 176.600 -0.031 0.000 1.049 83 K CA 1.298 57.557 56.287 -0.047 0.000 0.933 83 K CB -1.030 31.455 32.500 -0.025 0.000 0.717 83 K HN 0.584 nan 8.250 nan 0.000 0.442 84 C N 0.997 120.298 119.300 0.002 0.000 2.453 84 C HA 0.024 4.483 4.460 -0.001 0.000 0.277 84 C C 2.846 177.829 174.990 -0.012 0.000 1.262 84 C CA 1.076 60.105 59.018 0.018 0.000 1.718 84 C CB -0.876 26.878 27.740 0.024 0.000 2.031 84 C HN 0.520 nan 8.230 nan 0.000 0.480 85 A N 0.559 123.364 122.820 -0.024 0.000 1.933 85 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 85 A C 2.398 179.934 177.584 -0.080 0.000 1.175 85 A CA 1.769 53.779 52.037 -0.044 0.000 0.628 85 A CB -0.820 18.162 19.000 -0.030 0.000 0.814 85 A HN 0.745 nan 8.150 nan 0.000 0.444 86 R N -0.239 120.176 120.500 -0.142 0.000 2.080 86 R HA -0.203 4.136 4.340 -0.001 0.000 0.236 86 R C 1.472 177.469 176.300 -0.506 0.000 1.137 86 R CA 2.117 58.021 56.100 -0.326 0.000 0.943 86 R CB -0.486 29.593 30.300 -0.369 0.000 0.846 86 R HN 0.445 nan 8.270 nan 0.000 0.431 87 D N 0.520 120.759 120.400 -0.269 0.000 2.104 87 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 87 D C 1.976 178.412 176.300 0.226 0.000 0.994 87 D CA 1.439 55.423 54.000 -0.026 0.000 0.830 87 D CB -0.271 40.706 40.800 0.294 0.000 0.959 87 D HN 0.324 nan 8.370 nan 0.000 0.452 88 I N 0.833 121.514 120.570 0.184 0.000 2.208 88 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 88 I C 2.475 178.706 176.117 0.191 0.000 1.097 88 I CA 1.398 62.819 61.300 0.202 0.000 1.363 88 I CB -0.426 37.607 38.000 0.054 0.000 1.051 88 I HN 0.039 nan 8.210 nan 0.000 0.413 89 G N -0.087 108.764 108.800 0.085 0.000 2.432 89 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 89 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 89 G C 1.437 176.461 174.900 0.207 0.000 1.135 89 G CA 0.466 45.626 45.100 0.101 0.000 0.767 89 G HN 0.226 nan 8.290 nan 0.000 0.550 90 Y N 0.047 120.384 120.300 0.062 0.000 2.128 90 Y HA -0.092 4.457 4.550 -0.001 0.000 0.284 90 Y C 2.597 178.481 175.900 -0.026 0.000 1.154 90 Y CA 0.282 58.372 58.100 -0.016 0.000 1.149 90 Y CB -1.267 37.164 38.460 -0.047 0.000 0.976 90 Y HN 0.278 nan 8.280 nan 0.000 0.505 91 Y N -0.826 119.588 120.300 0.189 0.000 2.128 91 Y HA -0.237 4.313 4.550 -0.001 0.000 0.284 91 Y C 2.507 178.453 175.900 0.077 0.000 1.154 91 Y CA 1.472 59.646 58.100 0.124 0.000 1.149 91 Y CB -0.840 37.708 38.460 0.146 0.000 0.976 91 Y HN 0.092 nan 8.280 nan 0.000 0.505 92 L N 0.352 121.709 121.223 0.224 0.000 2.056 92 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 92 L C 2.485 179.354 176.870 -0.002 0.000 1.078 92 L CA 1.655 56.569 54.840 0.123 0.000 0.749 92 L CB -0.625 41.499 42.059 0.109 0.000 0.901 92 L HN 0.075 nan 8.230 nan 0.000 0.433 93 R N -1.185 119.274 120.500 -0.069 0.000 2.091 93 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 93 R C 2.130 178.097 176.300 -0.555 0.000 1.136 93 R CA 1.900 57.804 56.100 -0.327 0.000 0.959 93 R CB -0.147 29.971 30.300 -0.304 0.000 0.856 93 R HN 0.310 nan 8.270 nan 0.000 0.437 94 M N 0.004 119.424 119.600 -0.300 0.000 2.159 94 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 94 M C 2.269 178.532 176.300 -0.060 0.000 1.063 94 M CA 1.176 56.384 55.300 -0.154 0.000 1.110 94 M CB -0.664 31.922 32.600 -0.023 0.000 1.374 94 M HN 0.083 nan 8.290 nan 0.000 0.411 95 V N 0.782 120.692 119.914 -0.007 0.000 2.332 95 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 95 V C 2.705 178.779 176.094 -0.033 0.000 1.055 95 V CA 2.342 64.664 62.300 0.038 0.000 1.038 95 V CB -1.598 30.304 31.823 0.131 0.000 0.651 95 V HN 0.626 nan 8.190 nan 0.000 0.450 96 T N -2.260 112.258 114.554 -0.060 0.000 2.821 96 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 96 T C 1.885 176.618 174.700 0.056 0.000 1.046 96 T CA 1.572 63.658 62.100 -0.023 0.000 1.139 96 T CB -0.543 68.310 68.868 -0.025 0.000 0.871 96 T HN 0.388 nan 8.240 nan 0.000 0.454 97 Y N 1.210 121.484 120.300 -0.043 0.000 2.242 97 Y HA 0.058 4.607 4.550 -0.001 0.000 0.291 97 Y C 3.175 178.982 175.900 -0.156 0.000 1.137 97 Y CA -0.858 57.207 58.100 -0.058 0.000 1.181 97 Y CB -1.475 36.986 38.460 0.001 0.000 0.989 97 Y HN 0.363 nan 8.280 nan 0.000 0.527 98 C N -0.262 118.965 119.300 -0.122 0.000 2.429 98 C HA -0.163 4.296 4.460 -0.001 0.000 0.277 98 C C 2.888 177.546 174.990 -0.554 0.000 1.262 98 C CA 0.660 59.376 59.018 -0.503 0.000 1.733 98 C CB -1.461 25.686 27.740 -0.989 0.000 2.010 98 C HN 0.473 nan 8.230 nan 0.000 0.483 99 L N 0.244 121.249 121.223 -0.362 0.000 2.083 99 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 99 L C 2.589 179.436 176.870 -0.039 0.000 1.083 99 L CA 1.126 55.894 54.840 -0.120 0.000 0.752 99 L CB -0.584 41.473 42.059 -0.004 0.000 0.899 99 L HN 0.207 nan 8.230 nan 0.000 0.433 100 V N -0.200 119.703 119.914 -0.019 0.000 2.358 100 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 100 V C 2.586 178.677 176.094 -0.005 0.000 1.047 100 V CA 1.824 64.132 62.300 0.014 0.000 1.035 100 V CB -0.599 31.253 31.823 0.047 0.000 0.658 100 V HN 0.474 nan 8.190 nan 0.000 0.452 101 A N -0.799 121.995 122.820 -0.043 0.000 2.067 101 A HA 0.303 4.622 4.320 -0.001 0.000 0.217 101 A C 2.017 179.578 177.584 -0.037 0.000 1.156 101 A CA 1.224 53.232 52.037 -0.049 0.000 0.683 101 A CB -0.505 18.445 19.000 -0.083 0.000 0.808 101 A HN 1.284 nan 8.150 nan 0.000 0.455 102 G N -2.581 106.195 108.800 -0.041 0.000 2.147 102 G HA2 0.216 4.175 3.960 -0.001 0.000 0.244 102 G HA3 0.216 4.175 3.960 -0.001 0.000 0.244 102 G C 0.642 175.566 174.900 0.040 0.000 1.005 102 G CA 0.522 45.633 45.100 0.019 0.000 0.713 102 G HN 1.868 nan 8.290 nan 0.000 0.515 103 G N -2.465 106.303 108.800 -0.053 0.000 2.548 103 G HA2 0.689 4.648 3.960 -0.001 0.000 0.301 103 G HA3 0.689 4.648 3.960 -0.001 0.000 0.301 103 G C 0.634 175.447 174.900 -0.146 0.000 1.349 103 G CA 0.865 45.965 45.100 0.001 0.000 0.792 103 G HN 1.249 nan 8.290 nan 0.000 0.481 104 T N -2.054 112.448 114.554 -0.085 0.000 3.113 104 T HA 0.185 4.534 4.350 -0.001 0.000 0.256 104 T C 2.310 176.940 174.700 -0.117 0.000 1.131 104 T CA 1.635 63.632 62.100 -0.171 0.000 1.074 104 T CB 0.008 68.629 68.868 -0.413 0.000 0.944 104 T HN 1.134 nan 8.240 nan 0.000 0.516 105 G N 2.843 111.570 108.800 -0.122 0.000 2.513 105 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.219 105 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.219 105 G C -0.605 174.162 174.900 -0.223 0.000 1.160 105 G CA 0.862 45.877 45.100 -0.141 0.000 0.767 105 G HN 0.470 nan 8.290 nan 0.000 0.571 106 P HA -0.051 nan 4.420 nan 0.000 0.216 106 P C 2.055 179.236 177.300 -0.199 0.000 1.153 106 P CA 1.021 63.941 63.100 -0.301 0.000 0.848 106 P CB -0.120 31.577 31.700 -0.005 0.000 0.787 107 M N -0.752 118.822 119.600 -0.042 0.000 2.200 107 M HA -0.135 4.344 4.480 -0.001 0.000 0.265 107 M C 1.146 177.464 176.300 0.030 0.000 1.066 107 M CA 1.827 57.153 55.300 0.043 0.000 1.127 107 M CB -0.379 32.300 32.600 0.133 0.000 1.379 107 M HN -0.193 nan 8.290 nan 0.000 0.420 108 D N 0.565 120.978 120.400 0.020 0.000 2.097 108 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 108 D C 1.873 178.142 176.300 -0.052 0.000 0.989 108 D CA 1.497 55.514 54.000 0.029 0.000 0.827 108 D CB -0.306 40.511 40.800 0.027 0.000 0.966 108 D HN 0.534 nan 8.370 nan 0.000 0.456 109 E N -0.545 119.546 120.200 -0.181 0.000 2.051 109 E HA -0.118 4.231 4.350 -0.001 0.000 0.189 109 E C 1.855 178.418 176.600 -0.062 0.000 0.979 109 E CA 0.678 56.950 56.400 -0.213 0.000 0.803 109 E CB -0.055 29.372 29.700 -0.455 0.000 0.761 109 E HN 0.380 nan 8.360 nan 0.000 0.451 110 Y N -0.424 119.858 120.300 -0.029 0.000 2.510 110 Y HA 0.155 4.704 4.550 -0.002 0.000 0.273 110 Y C 1.812 177.654 175.900 -0.097 0.000 1.119 110 Y CA 0.215 58.278 58.100 -0.061 0.000 1.286 110 Y CB 0.093 38.519 38.460 -0.055 0.000 1.061 110 Y HN 0.004 nan 8.280 nan 0.000 0.542 111 L N -2.126 119.123 121.223 0.044 0.000 2.688 111 L HA 0.236 4.575 4.340 -0.001 0.000 0.216 111 L C 1.614 178.453 176.870 -0.053 0.000 1.036 111 L CA 0.434 55.235 54.840 -0.065 0.000 0.906 111 L CB -0.110 41.842 42.059 -0.178 0.000 1.501 111 L HN -0.107 nan 8.230 nan 0.000 0.489 112 I N 1.441 122.002 120.570 -0.016 0.000 2.286 112 I HA -0.046 4.124 4.170 -0.001 0.000 0.245 112 I C 1.292 177.408 176.117 -0.001 0.000 1.104 112 I CA 0.581 61.878 61.300 -0.005 0.000 1.397 112 I CB -0.284 37.727 38.000 0.019 0.000 1.072 112 I HN 0.251 nan 8.210 nan 0.000 0.417 113 A N 1.117 123.940 122.820 0.004 0.000 2.522 113 A HA 0.359 4.679 4.320 -0.001 0.000 0.256 113 A C 1.355 178.945 177.584 0.010 0.000 1.086 113 A CA 0.728 52.769 52.037 0.007 0.000 0.763 113 A CB -0.615 18.389 19.000 0.007 0.000 1.024 113 A HN 0.745 nan 8.150 nan 0.000 0.502 114 G N 1.410 110.217 108.800 0.011 0.000 2.199 114 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.254 114 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.254 114 G C 0.851 175.764 174.900 0.022 0.000 0.982 114 G CA 0.716 45.828 45.100 0.019 0.000 0.632 114 G HN 1.513 nan 8.290 nan 0.000 0.529 115 L N 1.529 122.757 121.223 0.009 0.000 2.012 115 L HA 0.124 4.463 4.340 -0.001 0.000 0.210 115 L C 2.672 179.552 176.870 0.016 0.000 1.073 115 L CA 3.292 58.135 54.840 0.005 0.000 0.748 115 L CB -0.744 41.312 42.059 -0.007 0.000 0.891 115 L HN 0.232 nan 8.230 nan 0.000 0.431 116 S N -0.501 115.205 115.700 0.010 0.000 2.368 116 S HA -0.186 4.283 4.470 -0.001 0.000 0.225 116 S C 1.741 176.349 174.600 0.014 0.000 1.030 116 S CA 1.440 59.644 58.200 0.007 0.000 0.999 116 S CB -0.290 62.910 63.200 -0.000 0.000 0.844 116 S HN 0.528 nan 8.310 nan 0.000 0.459 117 E N 0.997 121.208 120.200 0.019 0.000 2.051 117 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 117 E C 1.898 178.528 176.600 0.050 0.000 0.991 117 E CA 0.842 57.254 56.400 0.020 0.000 0.799 117 E CB -0.314 29.398 29.700 0.020 0.000 0.748 117 E HN 0.308 nan 8.360 nan 0.000 0.449 118 I N 1.376 122.005 120.570 0.099 0.000 2.179 118 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 118 I C 1.670 177.931 176.117 0.239 0.000 1.088 118 I CA 1.261 62.694 61.300 0.222 0.000 1.357 118 I CB -0.680 37.432 38.000 0.187 0.000 1.051 118 I HN 0.097 nan 8.210 nan 0.000 0.409 119 N N -0.254 118.516 118.700 0.115 0.000 2.120 119 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 119 N C 2.123 177.667 175.510 0.057 0.000 1.024 119 N CA 1.604 54.708 53.050 0.091 0.000 0.852 119 N CB -0.572 37.935 38.487 0.033 0.000 1.003 119 N HN 0.392 nan 8.380 nan 0.000 0.424 120 S N 0.068 115.781 115.700 0.021 0.000 2.356 120 S HA -0.097 4.373 4.470 -0.001 0.000 0.223 120 S C 1.896 176.471 174.600 -0.041 0.000 1.032 120 S CA 1.702 59.893 58.200 -0.016 0.000 1.005 120 S CB -0.567 62.618 63.200 -0.025 0.000 0.867 120 S HN 0.289 nan 8.310 nan 0.000 0.449 121 T N 0.789 115.298 114.554 -0.075 0.000 2.821 121 T HA 0.077 4.426 4.350 -0.001 0.000 0.267 121 T C 0.916 175.401 174.700 -0.358 0.000 1.046 121 T CA 1.320 63.272 62.100 -0.247 0.000 1.139 121 T CB -0.377 68.252 68.868 -0.399 0.000 0.871 121 T HN 0.505 nan 8.240 nan 0.000 0.454 122 F N 0.779 120.729 119.950 0.000 0.000 2.727 122 F HA 0.277 4.803 4.527 -0.002 0.000 0.302 122 F C 0.769 176.565 175.800 -0.008 0.000 1.097 122 F CA -0.517 57.487 58.000 0.007 0.000 1.330 122 F CB -0.047 38.973 39.000 0.033 0.000 1.084 122 F HN 0.006 nan 8.300 nan 0.000 0.578 123 D N 1.523 121.980 120.400 0.094 0.000 2.705 123 D HA -0.205 4.434 4.640 -0.001 0.000 0.240 123 D C -0.771 175.521 176.300 -0.014 0.000 1.137 123 D CA 0.399 54.406 54.000 0.012 0.000 0.677 123 D CB -1.112 39.684 40.800 -0.006 0.000 1.049 123 D HN 0.201 nan 8.370 nan 0.000 0.427 124 L N 0.507 121.726 121.223 -0.006 0.000 2.282 124 L HA 0.391 4.731 4.340 -0.001 0.000 0.288 124 L C 0.895 177.495 176.870 -0.449 0.000 1.033 124 L CA -0.779 54.003 54.840 -0.096 0.000 0.807 124 L CB 1.768 43.989 42.059 0.269 0.000 1.209 124 L HN 0.080 nan 8.230 nan 0.000 0.423 125 S N 3.660 118.565 115.700 -1.326 0.000 2.523 125 S HA 0.296 4.765 4.470 -0.001 0.000 0.275 125 S C -1.566 172.721 174.600 -0.521 0.000 1.281 125 S CA -1.298 56.274 58.200 -1.047 0.000 1.050 125 S CB 1.203 63.444 63.200 -1.598 0.000 0.937 125 S HN 0.374 nan 8.310 nan 0.000 0.492 126 P HA -0.054 nan 4.420 nan 0.000 0.216 126 P C 1.305 178.624 177.300 0.032 0.000 1.150 126 P CA 1.017 64.133 63.100 0.026 0.000 0.837 126 P CB 0.059 31.759 31.700 -0.001 0.000 0.786 127 S N -1.910 113.725 115.700 -0.108 0.000 2.442 127 S HA -0.135 4.334 4.470 -0.001 0.000 0.236 127 S C 1.450 176.121 174.600 0.119 0.000 1.007 127 S CA 0.720 58.929 58.200 0.015 0.000 0.965 127 S CB -0.854 62.362 63.200 0.028 0.000 0.773 127 S HN 0.212 nan 8.310 nan 0.000 0.504 128 W N 1.138 122.306 121.300 -0.220 0.000 2.335 128 W HA -0.062 4.597 4.660 -0.001 0.000 0.311 128 W C 1.914 178.240 176.519 -0.322 0.000 1.213 128 W CA 0.334 57.484 57.345 -0.325 0.000 1.274 128 W CB -1.634 27.483 29.460 -0.573 0.000 1.148 128 W HN 0.421 nan 8.180 nan 0.000 0.498 129 Y N -0.188 120.186 120.300 0.124 0.000 2.242 129 Y HA -0.125 4.424 4.550 -0.001 0.000 0.291 129 Y C 2.495 178.327 175.900 -0.114 0.000 1.137 129 Y CA 1.208 59.239 58.100 -0.116 0.000 1.181 129 Y CB -1.239 37.041 38.460 -0.300 0.000 0.989 129 Y HN -0.173 nan 8.280 nan 0.000 0.527 130 I N -0.080 120.559 120.570 0.114 0.000 2.208 130 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 130 I C 2.436 178.610 176.117 0.096 0.000 1.097 130 I CA 1.688 63.044 61.300 0.093 0.000 1.363 130 I CB -0.252 37.813 38.000 0.107 0.000 1.051 130 I HN 0.182 nan 8.210 nan 0.000 0.413 131 E N 1.427 121.709 120.200 0.137 0.000 2.051 131 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 131 E C 2.147 178.786 176.600 0.065 0.000 0.991 131 E CA 1.722 58.193 56.400 0.120 0.000 0.799 131 E CB -0.176 29.629 29.700 0.175 0.000 0.748 131 E HN 0.412 nan 8.360 nan 0.000 0.449 132 A N 0.498 123.327 122.820 0.014 0.000 1.883 132 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 132 A C 2.333 179.959 177.584 0.070 0.000 1.186 132 A CA 1.651 53.681 52.037 -0.012 0.000 0.624 132 A CB -0.890 18.061 19.000 -0.080 0.000 0.822 132 A HN 0.348 nan 8.150 nan 0.000 0.444 133 L N -0.756 120.495 121.223 0.046 0.000 2.046 133 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 133 L C 2.583 179.508 176.870 0.091 0.000 1.077 133 L CA 1.827 56.715 54.840 0.080 0.000 0.747 133 L CB -0.423 41.676 42.059 0.066 0.000 0.896 133 L HN 0.351 nan 8.230 nan 0.000 0.432 134 K N -1.009 119.439 120.400 0.080 0.000 2.097 134 K HA -0.241 4.078 4.320 -0.001 0.000 0.206 134 K C 2.102 178.728 176.600 0.043 0.000 1.049 134 K CA 1.652 57.973 56.287 0.056 0.000 0.933 134 K CB -0.310 32.222 32.500 0.053 0.000 0.717 134 K HN 0.212 nan 8.250 nan 0.000 0.442 135 Y N 1.631 121.913 120.300 -0.029 0.000 2.145 135 Y HA -0.200 4.349 4.550 -0.001 0.000 0.286 135 Y C 1.877 177.750 175.900 -0.045 0.000 1.145 135 Y CA 1.389 59.462 58.100 -0.045 0.000 1.148 135 Y CB -0.126 38.303 38.460 -0.053 0.000 0.981 135 Y HN -0.082 nan 8.280 nan 0.000 0.507 136 I N 0.532 121.185 120.570 0.139 0.000 2.163 136 I HA -0.369 3.801 4.170 -0.001 0.000 0.243 136 I C 2.560 178.634 176.117 -0.071 0.000 1.085 136 I CA 2.016 63.363 61.300 0.079 0.000 1.347 136 I CB -0.521 37.580 38.000 0.168 0.000 1.044 136 I HN 0.182 nan 8.210 nan 0.000 0.408 137 K N 1.340 121.710 120.400 -0.048 0.000 2.063 137 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 137 K C 2.125 178.464 176.600 -0.435 0.000 1.048 137 K CA 1.699 57.900 56.287 -0.142 0.000 0.928 137 K CB -0.135 32.358 32.500 -0.011 0.000 0.713 137 K HN 0.329 nan 8.250 nan 0.000 0.442 138 A N 0.765 123.385 122.820 -0.333 0.000 2.014 138 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 138 A C 1.311 178.633 177.584 -0.437 0.000 1.163 138 A CA 1.245 53.075 52.037 -0.345 0.000 0.652 138 A CB -0.096 18.738 19.000 -0.276 0.000 0.808 138 A HN 0.399 nan 8.150 nan 0.000 0.449 139 N N -0.521 117.872 118.700 -0.512 0.000 2.177 139 N HA 0.084 4.823 4.740 -0.001 0.000 0.218 139 N C -0.145 175.236 175.510 -0.215 0.000 1.182 139 N CA 0.071 52.873 53.050 -0.414 0.000 0.882 139 N CB 0.174 38.264 38.487 -0.662 0.000 1.052 139 N HN 0.791 nan 8.380 nan 0.000 0.519 144 L N 1.983 123.408 121.223 0.338 0.000 2.421 144 L HA 0.755 5.095 4.340 -0.001 0.000 0.263 144 L C 0.973 177.916 176.870 0.122 0.000 1.122 144 L CA -0.192 54.709 54.840 0.103 0.000 0.804 144 L CB 1.661 43.617 42.059 -0.171 0.000 1.150 144 L HN 0.273 nan 8.230 nan 0.000 0.457 145 T N -1.836 112.750 114.554 0.053 0.000 2.804 145 T HA 0.775 5.125 4.350 -0.001 0.000 0.290 145 T C 0.191 174.907 174.700 0.026 0.000 1.099 145 T CA -0.179 61.951 62.100 0.049 0.000 1.011 145 T CB 1.453 70.343 68.868 0.036 0.000 1.291 145 T HN 1.073 nan 8.240 nan 0.000 0.523 146 G N 0.734 109.548 108.800 0.024 0.000 2.564 146 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.273 146 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.273 146 G C 0.668 175.574 174.900 0.011 0.000 1.242 146 G CA 0.645 45.754 45.100 0.015 0.000 0.951 146 G HN 0.841 nan 8.290 nan 0.000 0.564 147 Q N -0.319 119.486 119.800 0.008 0.000 2.230 147 Q HA 0.069 4.408 4.340 -0.001 0.000 0.202 147 Q C 3.107 179.107 176.000 -0.000 0.000 0.963 147 Q CA 2.235 58.041 55.803 0.005 0.000 0.866 147 Q CB -0.741 28.002 28.738 0.008 0.000 0.931 147 Q HN 1.007 nan 8.270 nan 0.000 0.452 148 A N 1.341 124.157 122.820 -0.006 0.000 1.908 148 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 148 A C 2.359 179.907 177.584 -0.061 0.000 1.181 148 A CA 1.964 53.986 52.037 -0.025 0.000 0.627 148 A CB -0.688 18.293 19.000 -0.031 0.000 0.818 148 A HN 0.363 nan 8.150 nan 0.000 0.445 149 A N -0.437 122.354 122.820 -0.049 0.000 1.902 149 A HA 0.175 4.494 4.320 -0.001 0.000 0.217 149 A C 1.486 179.070 177.584 -0.001 0.000 1.181 149 A CA 1.290 53.301 52.037 -0.044 0.000 0.623 149 A CB -1.062 17.987 19.000 0.081 0.000 0.818 149 A HN 0.354 nan 8.150 nan 0.000 0.443 162 A N 2.002 124.838 122.820 0.027 0.000 1.883 162 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 162 A C 1.770 179.417 177.584 0.104 0.000 1.186 162 A CA 2.131 54.199 52.037 0.052 0.000 0.624 162 A CB -0.627 18.267 19.000 -0.176 0.000 0.822 162 A HN 0.165 nan 8.150 nan 0.000 0.444 163 N N 0.347 119.096 118.700 0.081 0.000 2.244 163 N HA -0.035 4.704 4.740 -0.001 0.000 0.183 163 N C 1.762 177.294 175.510 0.037 0.000 1.016 163 N CA 1.368 54.481 53.050 0.106 0.000 0.866 163 N CB -0.576 37.976 38.487 0.108 0.000 0.980 163 N HN 0.484 nan 8.380 nan 0.000 0.430 164 A N 0.110 122.888 122.820 -0.070 0.000 1.902 164 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 164 A C 1.702 179.162 177.584 -0.207 0.000 1.181 164 A CA 1.139 53.058 52.037 -0.197 0.000 0.623 164 A CB -0.755 18.010 19.000 -0.391 0.000 0.818 164 A HN 0.282 nan 8.150 nan 0.000 0.443 165 Y N -0.390 119.963 120.300 0.089 0.000 2.286 165 Y HA 0.045 4.595 4.550 -0.001 0.000 0.293 165 Y C 2.158 178.170 175.900 0.187 0.000 1.124 165 Y CA 0.630 58.803 58.100 0.122 0.000 1.178 165 Y CB -0.457 38.045 38.460 0.071 0.000 1.010 165 Y HN 0.197 nan 8.280 nan 0.000 0.536 166 I N -0.065 120.662 120.570 0.262 0.000 2.179 166 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 166 I C 1.768 178.000 176.117 0.192 0.000 1.088 166 I CA 1.579 63.015 61.300 0.227 0.000 1.357 166 I CB -0.296 37.821 38.000 0.195 0.000 1.051 166 I HN 0.149 nan 8.210 nan 0.000 0.409 167 D N -0.175 120.316 120.400 0.152 0.000 2.178 167 D HA -0.204 4.435 4.640 -0.001 0.000 0.202 167 D C 1.889 178.277 176.300 0.147 0.000 0.974 167 D CA 1.083 55.155 54.000 0.120 0.000 0.841 167 D CB -0.245 40.604 40.800 0.082 0.000 0.953 167 D HN 0.345 nan 8.370 nan 0.000 0.478 168 Y N 1.926 122.266 120.300 0.067 0.000 2.097 168 Y HA -0.251 4.298 4.550 -0.002 0.000 0.282 168 Y C 2.314 178.283 175.900 0.114 0.000 1.152 168 Y CA 1.879 60.029 58.100 0.083 0.000 1.136 168 Y CB -0.496 38.029 38.460 0.109 0.000 0.975 168 Y HN -0.044 nan 8.280 nan 0.000 0.498 169 A N 0.393 123.341 122.820 0.214 0.000 1.908 169 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 169 A C 2.320 179.961 177.584 0.096 0.000 1.181 169 A CA 2.180 54.317 52.037 0.167 0.000 0.627 169 A CB -1.261 17.931 19.000 0.321 0.000 0.818 169 A HN 0.601 nan 8.150 nan 0.000 0.445 170 I N -0.055 120.571 120.570 0.094 0.000 2.208 170 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 170 I C 2.237 178.367 176.117 0.021 0.000 1.097 170 I CA 1.296 62.634 61.300 0.064 0.000 1.363 170 I CB -0.479 37.562 38.000 0.068 0.000 1.051 170 I HN 0.333 nan 8.210 nan 0.000 0.413 171 N N 1.046 119.739 118.700 -0.013 0.000 2.166 171 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 171 N C 1.900 177.357 175.510 -0.087 0.000 1.019 171 N CA 1.587 54.608 53.050 -0.049 0.000 0.856 171 N CB -0.254 38.195 38.487 -0.062 0.000 0.993 171 N HN 0.356 nan 8.380 nan 0.000 0.426 172 A N 0.676 123.406 122.820 -0.150 0.000 2.019 172 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 172 A C 2.148 179.709 177.584 -0.037 0.000 1.164 172 A CA 0.859 52.815 52.037 -0.135 0.000 0.644 172 A CB -0.447 18.446 19.000 -0.178 0.000 0.805 172 A HN 0.236 nan 8.150 nan 0.000 0.449 173 L N -0.388 120.838 121.223 0.005 0.000 2.591 173 L HA 0.098 4.437 4.340 -0.001 0.000 0.228 173 L C 0.595 177.476 176.870 0.018 0.000 1.133 173 L CA -0.168 54.691 54.840 0.032 0.000 0.880 173 L CB 0.120 42.224 42.059 0.074 0.000 1.033 173 L HN 0.195 nan 8.230 nan 0.000 0.450 174 S N 0.000 115.703 115.700 0.005 0.000 2.498 174 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 174 S CA 0.000 58.203 58.200 0.006 0.000 1.107 174 S CB 0.000 63.206 63.200 0.010 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517